1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea

C27H30N6O — CID 59268693

IUPAC1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea
SMILESCN(C)CCN(CCc1ccc(NC(=O)Nc2ccccc2)cc1)c1ncnc2ccccc12
InChIInChI=1S/C27H30N6O/c1-32(2)18-19-33(26-24-10-6-7-11-25(24)28-20-29-26)17-16-21-12-14-23(15-13-21)31-27(34)30-22-8-4-3-5-9-22/h3-15,20H,16-19H2,1-2H3,(H2,30,31,34)
InChIKeyHQCVOVFBJMNJKT-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.88
Rot. Bonds9

About 1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea

1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea (PubChem CID 59268693) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea
PubChem CID59268693
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea
SMILESCN(C)CCN(CCc1ccc(NC(=O)Nc2ccccc2)cc1)c1ncnc2ccccc12
InChIInChI=1S/C27H30N6O/c1-32(2)18-19-33(26-24-10-6-7-11-25(24)28-20-29-26)17-16-21-12-14-23(15-13-21)31-27(34)30-22-8-4-3-5-9-22/h3-15,20H,16-19H2,1-2H3,(H2,30,31,34)
InChIKeyHQCVOVFBJMNJKT-UHFFFAOYSA-N
XLogP4.88
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea (CID 59268693) is 1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea is CN(C)CCN(CCc1ccc(NC(=O)Nc2ccccc2)cc1)c1ncnc2ccccc12.
What is the InChIKey of 1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea?
The InChIKey is HQCVOVFBJMNJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-32(2)18-19-33(26-24-10-6-7-11-25(24)28-20-29-26)17-16-21-12-14-23(15-13-21)31-27(34)30-22-8-4-3-5-9-22/h3-15,20H,16-19H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea has a molecular weight of 454.58 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(dimethylamino)ethyl-quinazolin-4-ylamino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 59268693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).